CID 511946

2-[(4-methylsulfinylphenyl)methyl]-5-methylsulfonyl-pyridine

Structural Information

Molecular Formula
C14H15NO3S2
SMILES
CS(=O)C1=CC=C(C=C1)CC2=NC=C(C=C2)S(=O)(=O)C
InChI
InChI=1S/C14H15NO3S2/c1-19(16)13-6-3-11(4-7-13)9-12-5-8-14(10-15-12)20(2,17)18/h3-8,10H,9H2,1-2H3
InChIKey
LTNUNZDLMMLYBK-UHFFFAOYSA-N
Compound name
2-[(4-methylsulfinylphenyl)methyl]-5-methylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.04935 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.05663 166.8
[M+Na]+ 332.03857 175.8
[M-H]- 308.04207 172.3
[M+NH4]+ 327.08317 180.9
[M+K]+ 348.01251 170.0
[M+H-H2O]+ 292.04661 159.4
[M+HCOO]- 354.04755 177.8
[M+CH3COO]- 368.06320 200.2
[M+Na-2H]- 330.02402 168.5
[M]+ 309.04880 171.0
[M]- 309.04990 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.